2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid

C35H34Cl2N3O5S+ — CID 74935469

About 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid

2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid (PubChem CID 74935469) has the molecular formula C35H34Cl2N3O5S+ and a molecular weight of 679.65 g/mol. Its IUPAC name is 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid
• PubChem CID: 74935469
• Molecular Formula: C35H34Cl2N3O5S+
• Molecular Weight: 679.65 g/mol
• Exact Mass: 678.16
• IUPAC Name: 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid
• SMILES: CC[n+]1c(C=CC=C2N(C)c3cc(Cl)c(Cl)cc3N2CCO)oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C28H26Cl2N3O2.C7H8O3S/c1-3-32-25-16-20(19-8-5-4-6-9-19)12-13-26(25)35-28(32)11-7-10-27-31(2)23-17-21(29)22(30)18-24(23)33(27)14-15-34;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,16-18,34H,3,14-15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1
• InChIKey: VQBUXFUINJEYEI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 98.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.65
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid?

The IUPAC name of 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid (CID 74935469) is 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid.

What is the SMILES notation for 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid?

The canonical SMILES for 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid is CC[n+]1c(C=CC=C2N(C)c3cc(Cl)c(Cl)cc3N2CCO)oc2ccc(-c3ccccc3)cc21.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid?

The InChIKey is VQBUXFUINJEYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N3O2.C7H8O3S/c1-3-32-25-16-20(19-8-5-4-6-9-19)12-13-26(25)35-28(32)11-7-10-27-31(2)23-17-21(29)22(30)18-24(23)33(27)14-15-34;1-6-2-4-7(5-3-6)11(8,9)10/h4-13,16-18,34H,3,14-15H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;.

What are the key properties of 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid?

2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid has a molecular weight of 679.65 g/mol, XLogP of 7.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,6-dichloro-2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-3-methylbenzimidazol-1-yl]ethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 74935469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).